Microemulsion polymerizations via high-frequency ultrasound irradiation

The synthesis of nanosized polymer latex particles using high-frequency ultrasound (213 kHz) has been successfully performed. The effects of surfactant type and concentration of surfactants on the rates of polymerization, latex size, and molecular weights of the polymers produced are presented.     

Structure-based design of oxygen-linked macrocyclic kinase inhibitors: discovery of SB1518 and SB1578, potent inhibitors of Janus kinase 2 (JAK2) and Fms-like tyrosine kinase-3 (FLT3)

Macrocycles from our Aurora project were screened in a kinase panel and were found to be active on other kinase targets, mainly JAKs, FLT3 and CDKs. Subsequently these compounds became leads in our JAK2 project. Macrocycles with a basic nitrogen in the linker form a salt bridge with Asp86 in CDK2 and Asp698 in FLT3. This residue is conserved in most CDKs resulting in potent pan CDK inhibition. One of the main project objectives was to achieve JAK2 potency with 100-fold selectivity against CDKs. Macrocycles with an ether linker have potent JAK2 activity with the ether oxygen forming a hydrogen bond to Ser936. A hydrogen bond to the equivalent residues of JAK3 and most CDKs cannot be formed resulting in good selectivity for JAK2 over JAK3 and CDKs. Further optimization of the macrocyclic linker and side chain increased JAK2 and FLT3 activity as well as improving DMPK properties. The selective JAK2/FLT3 inhibitor 11 (Pacritinib, SB1518) has successfully finished phase 2 clinical trials for myelofibrosis and lymphoma. Another selective JAK2/FLT3 inhibitor, 33 (SB1578), has entered phase 1 clinical development for the non-oncology indication rheumatoid arthritis.     

An Exact Penalty Method for Free Terminal Time Optimal Control Problem with Continuous Inequality Constraints

In this paper, we consider a class of optimal control problems with free terminal time and continuous inequality constraints. First, the problem is approximated by representing the control function as a piecewise-constant function. Then the continuous inequality constraints are transformed into terminal equality constraints for an auxiliary differential system. After these two steps, we transform the constrained optimization problem into a penalized problem with only box constraints on the decision variables using a novel exact penalty function. This penalized problem is then solved by a gradient-based optimization technique. Theoretical analysis proves that this penalty function has continuous derivatives, and for a sufficiently large and finite penalty parameter, its local minimizer is feasible in the sense that the continuous inequality constraints are satisfied. Furthermore, this local minimizer is also the local minimizer of the constrained problem. Numerical simulations on the range maximization for a hypersonic vehicle reentering the atmosphere subject to a heating constraint demonstrate the effectiveness of our method.     

A Power Penalty Approach to Numerical Solutions of Two-Asset American Options

This paper aims to develop a power penalty method for a linear parabolic variational inequality (Ⅵ) in two spatial dimensions governing the two-asset Ameri-can option valuation. This method yields a two-dimensional nonlinear parabolic PDE containing a power penalty term with penalty constant λ>1 and a power parameter k>0. We show that the nonlinear PDE is uniquely solvable and the solution of the PDE converges to that of the VI at the rate of order (λ<-k/2>). A fitted finite volume method is designed to solve the nonlinear PDE, and some numerical experiments are performed to illustrate the usefulness of this method.     

Gaussian fields and Gaussian sheets with generalized Cauchy covariance structure

Two types of Gaussian processes, namely the Gaussian field with generalized Cauchy covariance (GFGCC) and the Gaussian sheet with generalized Cauchy covariance (GSGCC) are considered. Some of the basic properties and the asymptotic properties of the spectral densities of these random fields are studied. The associated self-similar random fields obtained by applying the Lamperti transformation to GFGCC and GSGCC are studied.     

Validation of green‐solvent extraction combined with chromatographic chemical fingerprint to evaluate quality of Stevia rebaudiana Bertoni

An approach that combined green‐solvent methods of extraction with chromatographic chemical fingerprint and pattern recognition tools such as principal component analysis (PCA) was used to evaluate the quality of medicinal plants. Pressurized hot water extraction (PHWE) and microwave‐assisted extraction (MAE) were used and their extraction efficiencies to extract two bioactive compounds, namely stevioside (SV) and rebaudioside A (RA), from Stevia rebaudiana Bertoni (SB) under different cultivation conditions were compared. The proposed methods showed that SV and RA could be extracted from SB using pure water under optimized conditions. The extraction efficiency of the methods was observed to be higher or comparable to heating under reflux with water. The method precision (RSD, n = 6) was found to vary from 1.91 to 2.86% for the two different methods on different days. Compared to PHWE, MAE has higher extraction efficiency with shorter extraction time. MAE was also found to extract more chemical constituents and provide distinctive chemical fingerprints for quality control purposes. Thus, a combination of MAE with chromatographic chemical fingerprints and PCA provided a simple and rapid approach for the comparison and classification of medicinal plants from different growth conditions. Hence, the current work highlighted the importance of extraction method in chemical fingerprinting for the classification of medicinal plants from different cultivation conditions with the aid of pattern recognition tools used.     

Dirac semimetal in three dimensions

We show that the pseudorelativistic physics of graphene near the Fermi level can be extended to three dimensional (3D) materials. Unlike in phase transitions from inversion symmetric topological to normal insulators, we show that particular space groups also allow 3D Dirac points as symmetry protected degeneracies. We provide criteria necessary to identify these groups and, as an example, present ab initio calculations of β-cristobalite BiO(2) which exhibits three Dirac points at the Fermi level. We find that β-cristobalite BiO(2) is metastable, so it can be physically realized as a 3D analog to graphene.     

Near-Optimal Controls of a Class of Volterra Integral Systems

In a recent paper by Zhou (Ref. 1), the concept of near-optimal controls was introduced for a class of optimal control problems involving ordinary differential equations. Necessary and sufficient conditions for near-optimal controls were derived. This paper extends the results obtained by Zhou to a class of optimal control problems involving Volterra integral equations. The results are applied to study near-optimal controls obtained by the control parametrization method.